8,9,10,11-Tetrachloro-12H-isoindolo[2,1-a]perimidin-12-one

Introduction

CAS No. :	20749-68-2	MDL No. :	MFCD00280862
Formula :	C18H6Cl4N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBZVRROHBDDCQY-UHFFFAOYSA-N
M.W :	408.07	Pubchem ID :	88680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.44
TPSA :	34.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	5.93
Log Po/w (WLOGP) :	6.47
Log Po/w (MLOGP) :	5.98
Log Po/w (SILICOS-IT) :	6.09
Consensus Log Po/w :	5.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.67
Solubility :	0.0000876 mg/ml ; 0.000000215 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.44
Solubility :	0.000149 mg/ml ; 0.000000365 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.82
Solubility :	0.00000062 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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